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PUBCHEM-ZINC02531551

 MMsINC code: MMs02895141
Type: Neutral
Formula: C23H19BrN2O3
SMILES:   Brc1cc(\C=N\NC(=O)c2ccc(cc2)C)c(OC(=O)c2cc(ccc2)C)cc1
InChI:   InChI=1/C23H19BrN2O3/c1-15-6-8-17(9-7-15)22(27)26-25-14-19-13-20(24)10-11-21(19)29-23(28)18-5-3-4-16(2)12-18/h3-14H,1-2H3,(H,26,27)/b25-14+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=128.317 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 451.32 g/mol  logS: -7.69044  SlogP: 5.04904  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0710854  Sterimol/B1: 3.87847  Sterimol/B2: 4.36155  Sterimol/B3: 4.60784
  Sterimol/B4: 9.11633  Sterimol/L: 17.8981 
 
 Surface and Volume Properties
  Accessible surface: 681.242  Positive charged surface: 359.067  Negative charged surface: 322.176  Volume: 393
  Hydrophobic surface: 614.18  Hydrophilic surface: 67.062
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.